Three-body interactions in complex fluids

virial coefficients from simulation finite-size effects

Douglas J. Ashton, Nigel B. Wilding

Research output: Contribution to journalArticle

9 Citations (Scopus)
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Abstract

A simulation technique is described for quantifying the contribution of three-body interactions to the thermodynamical properties of coarse-grained representations of complex fluids. The method is based on a new approach for determining virial coefficients from the measured volume-dependent asymptote of a certain structural function. By comparing the third virial coefficient B for a complex fluid with that of an approximate coarse-grained model described by a pair potential, three body effects can be quantified. The strategy is applicable to both Molecular Dynamics and Monte Carlo simulation. Its utility is illustrated via measurements of three-body effects in models of star polymers and in highly size-asymmetrical colloid-polymer mixtures.
Original languageEnglish
Article number244118
Pages (from-to)1 - 12
Number of pages12
JournalJournal of Chemical Physics
Volume140
Issue number24
Early online date30 Jun 2014
DOIs
Publication statusPublished - 30 Jun 2014

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virial coefficients
Polymers
Fluids
fluids
Colloids
Stars
Molecular dynamics
asymptotes
simulation
polymers
interactions
colloids
molecular dynamics
stars
Monte Carlo simulation

Cite this

Three-body interactions in complex fluids : virial coefficients from simulation finite-size effects. / Ashton, Douglas J.; Wilding, Nigel B.

In: Journal of Chemical Physics, Vol. 140, No. 24, 244118, 30.06.2014, p. 1 - 12.

Research output: Contribution to journalArticle

Ashton, Douglas J. ; Wilding, Nigel B. / Three-body interactions in complex fluids : virial coefficients from simulation finite-size effects. In: Journal of Chemical Physics. 2014 ; Vol. 140, No. 24. pp. 1 - 12.
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